Molecule

ID:86782

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)
InChIKey
PCQFJXUTKOUTRW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C(=O)N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)N)OC)[O-]
Calculated Properties
JChem
Acid pKa
13.358744
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6061986
LogD (pH = 7.4)
0.60619944
Log P
0.606199
Molar Refractivity
47.9201
Polarizability
17.681517
Polar Surface Area
95.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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